Receptor
PDB id Resolution Class Description Source Keywords
2B1G 2.1 Å EC: 2.1.2.3 CRYSTAL STRUCTURES OF TRANSITION STATE ANALOGUE INHIBITORS O MONOPHOSPHATE CYCLOHYDROLASE GALLUS GALLUS ATIC IMPCH STRUCTURE-BASE TRANSITION STATE ANALOGUE INHITRANSFERASE HYDROLASE
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS, EVALUATION, AND STRUCTURES OF TRANSITION STATE ANALOGUE INHIBITORS INOSINE MONOPHOSPHATE CYCLOHYDROLASE. J.BIOL.CHEM. V. 282 13033 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
13A A:600;
D:601;
Valid;
Valid;
none;
none;
Ki = 0.23 uM
320.279 C9 H12 N4 O7 S c1nc2...
K A:1001;
B:1002;
C:1003;
D:1004;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
39.098 K [K+]
PO4 A:801;
C:901;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OZ0 2.5 Å EC: 2.1.2.3 CRYSTAL STRUCTURE OF THE HOMODIMERIC BIFUNCTIONAL TRANSFORMYLASE AND CYCLOHYDROLASE ENZYME AVIAN ATIC IN C OMPLEX WITH A MULTISUBSTRATE ADDUCT INHIBITOR BETA-DADF. GALLUS GALLUS HOMODIMER 2 FUNCTIONAL DOMAINS IMPCH DOMAIN = ALPHA/BETA/ALPHA AICAR TFASE = 2 ALPHA/BETA/ALPHA DOMAINS1 ALPHA + BETA DOMAIN TRANSFERASE HYDROLASE
Ref.: STRUCTURE OF AVIAN AICAR TRANSFORMYLASE WITH A MULTISUBSTRATE ADDUCT INHIBITOR BETA-DADF IDENTIFIES THE FOLATE BINDING SITE. BIOCHEMISTRY V. 42 10904 2003
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1M9N Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
2 2B1G Ki = 0.23 uM 13A C9 H12 N4 O7 S c1nc2c(n1[....
3 1THZ Ki = 7.1 uM 326 C18 H16 N4 O9 S2 Cc1cc(ccc1....
4 2B1I Ki = 0.15 uM 93A C9 H13 N4 O10 P S c1nc2c(n1[....
5 1G8M - G C10 H14 N5 O8 P c1nc2c(n1[....
6 1OZ0 Kd = 20 nM MS1 C32 H34 N9 O15 P c1cc(ccc1C....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1M9N Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
2 2B1G Ki = 0.23 uM 13A C9 H12 N4 O7 S c1nc2c(n1[....
3 1THZ Ki = 7.1 uM 326 C18 H16 N4 O9 S2 Cc1cc(ccc1....
4 2B1I Ki = 0.15 uM 93A C9 H13 N4 O10 P S c1nc2c(n1[....
5 1G8M - G C10 H14 N5 O8 P c1nc2c(n1[....
6 1OZ0 Kd = 20 nM MS1 C32 H34 N9 O15 P c1cc(ccc1C....
7 1PKX Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1M9N Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
2 2B1G Ki = 0.23 uM 13A C9 H12 N4 O7 S c1nc2c(n1[....
3 1THZ Ki = 7.1 uM 326 C18 H16 N4 O9 S2 Cc1cc(ccc1....
4 2B1I Ki = 0.15 uM 93A C9 H13 N4 O10 P S c1nc2c(n1[....
5 1G8M - G C10 H14 N5 O8 P c1nc2c(n1[....
6 1OZ0 Kd = 20 nM MS1 C32 H34 N9 O15 P c1cc(ccc1C....
7 1PKX Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 13A; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 13A 1 1
2 93A 0.728571 0.950617
3 XTS 0.565217 0.810127
4 NOS 0.453333 0.7625
5 GMP 0.441558 0.768293
6 MZR 0.428571 0.7
7 SNI 0.402597 0.731707
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OZ0; Ligand: MS1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1oz0.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1OZ0; Ligand: MS1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1oz0.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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